High-Performance Scientific Computing in the UK STFC and the Hartree Centre. Mike Ashworth

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1 High-Performance Scientific Computing in the UK STFC and the Hartree Centre Mike Ashworth Scientific Computing Department and STFC Hartree Centre STFC Daresbury Laboratory

2 High Performance Computing in the UK STFC s Scientific Computing Department STFC s Hartree Centre Scientific Computing Highlights

4 Linpack Gflop/s History of UK academic HPC provision Moore's Law 14 months Total UK Universities Total UK national provision (incl. HPCx, HECToR, Hartree, DIRAC) Peta Tera Jan-93 Jan-95 Jan-97 Jan-99 Jan-01 Jan-03 Jan-05 Jan-07 Jan-09 Jan-11 Jan-13 TOP500 list

5 Linpack Gflop/s History of UK academic HPC provision Hartree & DIRAC Peta HECToR CSAR HPCx SRIF Regional centres Tera Jan-93 Jan-95 Jan-97 Jan-99 Jan-01 Jan-03 Jan-05 Jan-07 Jan-09 Jan-11 Jan-13 TOP500 list

6 The UK National Supercomputing facilities The UK National Supercomputing Services are managed by EPSRC on behalf of the UK academic communities HPCx ran from using IBM POWER4 and POWER5 HECToR is the current system Located at Edinburgh, operated jointly by EPCC and STFC HECToR Phase3 90,112 cores Cray XE6 (660 Tflop/s Linpack) ARCHER is the new service, due for installation around Nov/Dec 2013, service starting in early 2014

7 DiRAC DiRAC (Distributed Research utilising Advanced Computing) Integrated supercomputing facility for UK research in theoretical modelling and HPC-based simulation in particle physics, astronomy and cosmology Funded by STFC Computer simulated image of the glow of dark matter (Credit: Virgo) Flagship DiRAC system is a 6-rack IBM Blue Gene/Q 98,304 cores 1.0 Pflop/s Linpack Located at Edinburgh

8 UK Tier-2 regional university centres N8 Research Partnership N8 HPC centre 3.25M facility Based at University of Leeds SGI system 5312 cores Possibly to become S6 with Cambridge & Imperial College X86 system at University of Southampton IBM system cores GPU system at STFC RAL HP with 372 Fermi GPUs #3 GPU system in Europe

9 UK academic HPC pyramid Tier-0 PRACE systems Tier-1 National HECToR, Hartree, DIRAC Tier-2 Regional Universities S6 and N8 regional clusters Local Universities and Institutes

11 HM Government (& HM Treasury) Organisation RCUK Executive Group

12 UK Astronomy Technology Centre, Edinburgh, Scotland Daresbury Laboratory Daresbury Science and Innovation Campus Warrington, Cheshire Polaris House Swindon, Wiltshire Rutherford Appleton Laboratory Harwell Science and Innovation Campus Didcot, Oxfordshire Chilbolton Observatory Stockbridge, Hampshire STFC s Sites Isaac Newton Group of Telescopes La Palma Joint Astronomy Centre Hawaii

13 Understanding our Universe STFC s Science Programme Particle Physics Large Hadron Collider (LHC), CERN - the structure and forces of nature Ground based Astronomy European Southern Observatory (ESO), Chile Very Large Telescope (VLT), Atacama Large Millimeter Array (ALMA), European Extremely Large Telescope (E-ELT), Square Kilometre Array (SKA) Space based Astronomy European Space Agency (ESA) Herschel/Planck/GAIA/James Webb Space Telescope (JWST) Bi-laterals NASA, JAXA, etc. STFC Space Science Technology Department Nuclear Physics Facility for anti-proton and Ion research (FAIR), Germany Nuclear Skills for - medicine (Isotopes and Radiation applications), energy (Nuclear Power Plants) and environment (Nuclear Waste Disposal)

14 STFC s Facilities Neutron Sources ISIS - pulsed neutron and muon source/ and Institute Laue-Langevin (ILL), Grenoble Providing powerful insights into key areas of energy, biomedical research, climate, environment and security. High Power Lasers Central Laser Facility - providing applications on bioscience and nanotechnology HiPER Demonstrating laser driven fusion as a future source of sustainable, clean energy Light Sources Diamond Light Source Limited (86%) - providing new breakthroughs in medicine, environmental and materials science, engineering, electronics and cultural heritage European Synchrotron Radiation Facility (ESRF), Grenoble

15 Major funded activities Scientific Computing Department 160 staff supporting over 7500 users Applications development and support Compute and data facilities and services Research: over 100 publications per annum Deliver over 3500 training days per annum Systems administration, data services, high-performance computing, numerical analysis & software engineering. Major science themes and capabilities Director: Adrian Wander Appointed 24th July 2012 Expertise across the length and time scales from processes occurring inside atoms to environmental modelling

16 Scientific Highlights Journal of Materials Chemistry 16 no. 20 (May 2006) - issue devoted to HPC in materials chemistry (esp. use of HPCx); Phys. Stat. Sol.(b) 243 no. 11 (Sept 2006) - issue featuring scientific highlights of the Psi-k Network (the European network on the electronic structure of condensed matter coordinated by our Band Theory Group); Molecular Simulation 32 no (Oct, Nov 2006) - special issue on applications of the DL_POLY MD program written & developed by Bill Smith (the 2 nd special edition of Mol Sim on DL_POLY - the 1 st was about 5 years ago); Acta Crystallographica Section D 63 part 1 (Jan 2007) - proceedings of the CCP4 Study Weekend on protein crystallography. The Aeronautical Journal, Volume 111, Number 1117 (March 2007), UK Applied Aerodynamics Consortium, Special Edition. Proc Roy Soc A Volume 467, Number 2131 (July 2011), HPC in the Chemistry and Physics of Materials. Last 5 years metrics: 67 grants of order 13M 422 refereed papers and 275 presentations Three senior staff have joint appointments with Universities Seven staff have visiting professorships Six members of staff awarded Senior Fellowships or Fellowships by Research Councils individual merit scheme Five staff are Fellows of senior learned societies

18 Opportunities Political Opportunity Business Opportunity Scientific Opportunity Technical Opportunity Demonstrate growth through economic and societal impact from investments in HPC Engage industry in HPC simulation for competitive advantage Exploit multi-core Build multi-scale, multiphysics coupled apps Tackle complex Grand Challenge problems Exploit new Petascale and Exascale architectures Adapt to multi-core and hybrid architectures

19 Government Investment in e-infrastructure th Aug 2011: Prime Minister David Cameron confirmed 10M investment into STFC's Daresbury Laboratory. 7.5M for computing infrastructure Clockwise from top left 3 rd Oct 2011: Chancellor George Osborne announced 145M for e-infrastructure at the Conservative Party Conference 4 th Oct 2011: Science Minister David Willetts indicated 30M investment in Hartree Centre 30 th Mar 2012: John Womersley CEO STFC and Simon Pendlebury IBM signed major collaboration at the Hartree Centre

20 Intel collaboration STFC and Intel have signed an MOU to develop and test technology that will be required to power the supercomputers of tomorrow. STFC and Intel have signed an MOU to develop and test technology that will be required to power the supercomputers of tomorrow. Karl Solchenbach, Director of European Exascale Computing at Intel said "We will use STFC's leading expertise in scalable applications to address the challenges of exascale computing in a co-design approach."

21 Tildesley Report BIS commissioned a report on the strategic vision for a UK e-infrastructure for Science and Business. Prof Dominic Tildesley led the team including representatives from Universities, Research Councils, industry and JANET. The scope included compute, software, data, networks, training and security. Mike Ashworth, Richard Blake and John Bancroft from STFC provided input. Published in December Google the title to download from the BIS website

22 Hartree Centre capital spend 2011/ BlueGene/Q 12 idataplex 6 Data Intensive approximate capital spend M Total 37.5M 6 6 Disk & Tape Visualization Infrastructure

23 Hartree Centre IBM BG/Q Blue Joule TOP500 #18 in the Jun 2013 list #6 in Europe #1 system in UK 6 racks 98,304 cores 6144 nodes 16 cores & 16 GB per node 1.25 Pflop/s peak 1 rack to be configured as BGAS (Blue Gene Advanced Storage) 16,384 cores Up to 1PB Flash memory

24 TOP500 #222 in the Jun 2013 list 8192 cores, 170 Tflop/s peak node has 16 cores, 2 sockets Intel Sandy Bridge (AVX etc.) 252 nodes with 32 GB 4 nodes with 256 GB 12 nodes with X3090 GPUs 256 nodes with 128 GB ScaleMP virtualization software up to 4TB virtual shared memory Hartree Centre IBM idataplex Blue Wonder

25 Hartree Centre Datastore Storage: 5.76 PB usable disk storage 15 PB tape store

26 Hartree Centre Visualization Four major facilities: Hartree Vis-1: a large visualization wall supporting stereo Hartree Vis-2: a large surround and immersive visualization system Hartree ISIC: a large visualization wall supporting stereo at ISIC Hartree Atlas: a large visualization wall supporting stereo in the Atlas Building at RAL, part of the Harwell Imaging Partnership (HIP) Virtalis is the hardware supplier

27 Hartree Centre Mission Hartree Centre at the STFC Daresbury Science and Innovation Campus will be an International Centre of Excellence for Computational Science and Engineering. It will bring together academic, government and industry communities and focus on multi-disciplinary, multi-scale, efficient and effective computation. The goal is to provide a step-change in modelling capabilities for strategic themes including energy, life sciences, the environment, materials and security.

28 Douglas Rayner Hartree Father of Computational Science Hartree Fock method Appleton Hartree equation Differential Analyser Numerical Analysis Douglas Rayner Hartree PhD, FRS ( ) It may well be that the high-speed digital computer will have as great an influence on civilization as the advent of nuclear power 1946 Douglas Hartree with Phyllis Nicolson at the Hartree Differential Analyser at Manchester University

29 Responding to the Challenges Expert optimisation of existing software Profiling and identification of hotspots, use of libraries, tackling issues associated with large core counts, serial bottlenecks, redesign of I/O etc Application Co-design Software and hardware must evolve together Requires close collaboration between hardware architects, computer scientists, and application software experts Re-engineering software requires a specialised development platform Highest possible core count Configured and operated for software development (interactive use, profiling, debugging etc) The Hartree Centre: a Research Collaboratory with IBM

30 Government Investment in e-infrastructure st Feb 2013: Chancellor George Osborne and Science Minister David Willetts opened the Hartree Centre and announced a further 185M of funding for e-infrastructure 19M for the Hartree Centre for power-efficient computing technologies 11M for the UK s participation in the Square Kilometre Array This investment forms part of the 600 million investment for science announced by the Chancellor at the Autumn Statement By putting out money into science we are supporting the economy of tomorrow. George Osborne opens the Hartree Centre, 1 st February 2013

31 Collaboration with Unilever 1 st Feb 2013: Also announced was a key partnership with Unilever in the development of Computer Aided Formulation (CAF) Months of laboratory bench work can be completed within minutes by a tool designed to run as an App on a tablet or laptop which is connected remotely to the Blue Joule supercomputer at Daresbury. The aggregation of surfactant molecules into micelles is an important process in product formulation This tool predicts the behaviour and structure of different concentrations of liquid compounds, both in the bottle and in-use, and helps researchers plan fewer and more focussed experiments. John Womersley, CEO STFC, and Jim Crilly, Senior Vice President, Strategic Science Group at Unilever

32 19M investment in power-efficient technologies System with latest NVIDIA Kepler GPUs System based on Intel Xeon Phi System based on ARM processors Active storage project using IBM BGAS Dataflow architecture based on FPGAs Instrumented machine room Systems will be made available for development and evaluation projects with Hartree Centre partners from industry, government and academia Power-efficient Technologies Shopping List

34 Hartree Centre Projects in the First 12 Months 56 projects; 200M BG/Q hours; 14M idataplex hours Also 2.5% BG/Q contributed to PRACE DECI calls

35 Current Unified Model 450 Met Office Unified Model Unified in the sense of using the same code for weather forecasting and for climate research Combines dynamics on a lat/long grid with physics (radiation, clouds, precipitation, convection etc.) Also couples to other models (ocean, sea-ice, land surface, chemistry/aerosols etc.) for improved forecasting and earth system modelling New Dynamics Davies et al (2005) Met Office ECMWF USA France Germany Japan Canada Australia Performance of the UM (dark blue) versus a basket of models measured by 3-day surface pressure errors ENDGame to be operational in 2013 From Nigel Wood, Met Office

36 Limits to Scalability of the UM The current version (New Dynamics) has limited scalability The latest ENDGame code improves this, but a more radical solution is required for Petascale and beyond (17km) The problem lies with the spacing of the lat/long grid at the poles At 25km resolution, grid spacing near poles is 75m At 10km this reduces to 12m! Perfect scaling From Nigel Wood, Met Office POWER7 Nodes

37 Challenging Solutions GUNG-HO targets a brand new dynamical core Scalability choose a globally uniform grid which has no poles (see below) Speed maintain performance at high & low resolution and for high & low core counts Accuracy need to maintain standing of the model Space weather implies a 600km deep model Five year project Operational weather forecasts around 2020! Globally Uniform Next Generation Highly Optimized Working together harmoniously Triangles From Nigel Wood, Met Office Cubesphere Yin-Yang

38 Summary HPC is flourishing in the UK New Government investment supports a wide range of e-infrastructure projects (incl. data centres, networks, ARCHER, Hartree) The Hartree Centre is a new centre developing and deploying new software for industry, government and academia We are very happy to talk about partnership with centres in China For more information on the Hartree Centre see the

39 If you have been thank you for listening Mike Ashworth